(4aS,8aS)-7-(5-chloro-2-methoxybenzoyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid

C18H23ClN2O4 — CID 135114307

IUPAC(4aS,8aS)-7-(5-chloro-2-methoxybenzoyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid
SMILESCOc1ccc(Cl)cc1C(=O)N1CC[C@@]2(C(=O)O)CCCN(C)[C@@H]2C1
InChIInChI=1S/C18H23ClN2O4/c1-20-8-3-6-18(17(23)24)7-9-21(11-15(18)20)16(22)13-10-12(19)4-5-14(13)25-2/h4-5,10,15H,3,6-9,11H2,1-2H3,(H,23,24)/t15-,18+/m1/s1
InChIKeyFTRVZDVDMYJSKN-QAPCUYQASA-N
MW366.85 g/mol
LogP2.36
Rot. Bonds3

About (4aS,8aS)-7-(5-chloro-2-methoxybenzoyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid

(4aS,8aS)-7-(5-chloro-2-methoxybenzoyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid (PubChem CID 135114307) has the molecular formula C18H23ClN2O4 and a molecular weight of 366.85 g/mol. Its IUPAC name is (4aS,8aS)-7-(5-chloro-2-methoxybenzoyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid.

Molecular Properties

Compound Name(4aS,8aS)-7-(5-chloro-2-methoxybenzoyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid
PubChem CID135114307
Molecular FormulaC18H23ClN2O4
Molecular Weight366.85 g/mol
Exact Mass366.13
IUPAC Name(4aS,8aS)-7-(5-chloro-2-methoxybenzoyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid
SMILESCOc1ccc(Cl)cc1C(=O)N1CC[C@@]2(C(=O)O)CCCN(C)[C@@H]2C1
InChIInChI=1S/C18H23ClN2O4/c1-20-8-3-6-18(17(23)24)7-9-21(11-15(18)20)16(22)13-10-12(19)4-5-14(13)25-2/h4-5,10,15H,3,6-9,11H2,1-2H3,(H,23,24)/t15-,18+/m1/s1
InChIKeyFTRVZDVDMYJSKN-QAPCUYQASA-N
XLogP2.36
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.85
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (4aS,8aS)-7-(5-chloro-2-methoxybenzoyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid with MolForge

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Related Compounds

(4aS,8aS)-7-(2-chlorobenzoyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid
CID 135115571
(4aS,8aS)-1-methyl-7-(2,4,5-trifluorobenzoyl)-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid
CID 135094326
(4aS,8aS)-1-methyl-7-(2-phenylbenzoyl)-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid
CID 135119512
(4aS,8aS)-7-(2,6-dimethylquinoline-3-carbonyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid
CID 135114316
[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-(5-fluoro-2-methoxyphenyl)methanone
CID 135107961
1-(5-chloro-2-methoxybenzoyl)pyrrolidine-3-carboxylic acid
CID 55151545
(4aS,8aS)-7-[(4-fluoro-3-methoxyphenyl)methyl]-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid
CID 134699364
(5-chloro-2-methoxyphenyl)-(3,5-dimethylpiperidin-1-yl)methanone
CID 2904490
(3-aminopiperidin-1-yl)-(5-chloro-2-methoxyphenyl)methanone;hydrochloride
CID 119380845
(4aS,8aS)-1-methyl-7-(4-piperidin-1-ylbenzoyl)-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid
CID 135111629
(3-aminoazetidin-1-yl)-(5-chloro-2-methoxyphenyl)methanone
CID 65244224
(5-chloro-2-methoxyphenyl)-[(3S)-3-(hydroxymethyl)-3-(2-methoxyethyl)piperidin-1-yl]methanone
CID 97142593

Frequently Asked Questions

What is the IUPAC name of (4aS,8aS)-7-(5-chloro-2-methoxybenzoyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid?
The IUPAC name of (4aS,8aS)-7-(5-chloro-2-methoxybenzoyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid (CID 135114307) is (4aS,8aS)-7-(5-chloro-2-methoxybenzoyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid.
What is the SMILES notation for (4aS,8aS)-7-(5-chloro-2-methoxybenzoyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid?
The canonical SMILES for (4aS,8aS)-7-(5-chloro-2-methoxybenzoyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid is COc1ccc(Cl)cc1C(=O)N1CC[C@@]2(C(=O)O)CCCN(C)[C@@H]2C1.
What is the InChIKey of (4aS,8aS)-7-(5-chloro-2-methoxybenzoyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid?
The InChIKey is FTRVZDVDMYJSKN-QAPCUYQASA-N. The full InChI is InChI=1S/C18H23ClN2O4/c1-20-8-3-6-18(17(23)24)7-9-21(11-15(18)20)16(22)13-10-12(19)4-5-14(13)25-2/h4-5,10,15H,3,6-9,11H2,1-2H3,(H,23,24)/t15-,18+/m1/s1.
What are the key properties of (4aS,8aS)-7-(5-chloro-2-methoxybenzoyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid?
(4aS,8aS)-7-(5-chloro-2-methoxybenzoyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid has a molecular weight of 366.85 g/mol, XLogP of 2.36, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aS)-7-(5-chloro-2-methoxybenzoyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid is sourced from PubChem (CID 135114307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).